BDBM50260294 (S)-2-((S)-6-amino-2-((2S,3R)-2-((S)-2-((S)-5-guanidino-2-((S)-2-mercapto-3-phenylpropanamido)pentanamido)propanamido)-3-hydroxybutanamido)hexanamido)-4-(methylthio)butanoic acid::CHEMBL445718
SMILES: [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O
InChI Key: InChIKey=BUTFFNLIEYXPRA-KUYDZDNESA-N
Data: 1 KI
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...) | BDBM50260294 ((S)-2-((S)-6-amino-2-((2S,3R)-2-((S)-2-((S)-5-guan...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL KEGG PC cid PC sid UniChem Similars | Article PubMed | 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SAIC-Frederick, Inc. Curated by ChEMBL | Assay Description Inhibition of BoNT/A light chain metalloprotease activity | J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF | |||||||||||
More data for this Ligand-Target Pair |